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Evolution of ferromagnetic stability with the occupation of p-d hybrid orbitals in Li(ZnV)As system

机译：李（ZNV）P-D杂交轨道占用的铁磁性稳定性的演变为系统

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摘要

First-principles calculations were performed to study the electronic structure and magnetic properties of Li(ZnV) As, as well as the effect of Li vacancy defects. The results showed that the ground state of Li(ZnV)As system was short-range ferromagnetic stable. The Li vacancy defects provided hole carriers but weakened the stability of the system. With the increase of Li vacancy concentration, the amount of electrons occupied in V-3d orbitals decreased gradually. As a result, the atomic magnetic moment of V reduced, and the ferromagnetic stability of Li (ZnV)As system was impaired. Electron occupation in p-d hybrid orbitals had a remarkable impact on magnetic properties of Li(ZnV)As.
机译：进行第一原理计算以研究Li（ZnV）的电子结构和磁性，以及Li空位缺陷的效果。 结果表明，Li（ZNV）作为系统的地位是短距离的铁磁性稳定性。 Li空位缺陷提供了孔载体，但削弱了系统的稳定性。 随着LI空位浓度的增加，V-3D轨道占用的电子量逐渐降低。 结果，v的原子磁矩减小，作为系统的锂（ZnV）的铁磁性稳定性被损害。 P-D杂交轨道中的电子占用对Li（ZnV）的磁性有显着影响。

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  • 来源
    《Materials Science and Engineering》 |2021年第9期|115256.1-115256.5|共5页
  • 作者

    M.F. Wang; Y. Cui; H.L. Tao; S.M. Liu; M. He; B. Song; J.K. Jian; Z.H. Zhang; D. Xue;

  • 作者单位

    School of Materials Science and Engineering Dalian Jiaotong University Dalian 116028 PR China;

    School of Materials Science and Engineering Dalian Jiaotong University Dalian 116028 PR China;

    School of Materials Science and Engineering Dalian Jiaotong University Dalian 116028 PR China;

    School of Materials Science and Engineering Dalian Jiaotong University Dalian 116028 PR China;

    School of Physics and Materials Engineering Dalian Minzu University Dalian 116600 PR China;

    Academy of Fundamental and Interdisciplinary Sciences Harbin Institute of Technology Harbin 150080 PR China;

    School of Physics and Optoelectronic Engineering Guangdong University of Technology Guangdong 510006 PR China;

    School of Materials Science and Engineering Dalian Jiaotong University Dalian 116028 PR China;

    School of Materials Science and Engineering Dalian Jiaotong University Dalian 116028 PR China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    First-principles calculations; Electronic structure; Ferromagnetic stability; Hole carriers; Li(ZnV)As;

    机译：第一原理计算;电子结构;铁磁稳定;孔载体;李（ZNV）如;

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